Molecule

ID:36332

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₃
Molecular Mass
313.35106
Exact Mass
313.14264148
Charge
0
InChI
InChI=1S/C17H19N3O3/c21-16(19-11-9-14-6-4-5-10-18-14)12-20(13-17(22)23)15-7-2-1-3-8-15/h1-8,10H,9,11-13H2,(H,19,21)(H,22,23)
InChIKey
IMKACTCKUSDZOR-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccccn1
Isomeric Smiles
N(CC(=O)NCCc1ncccc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9205408
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.20972629
LogD (pH = 7.4)
-1.8410679
Log P
0.41894406
Molar Refractivity
86.0076
Polarizability
32.943203
Polar Surface Area
82.53
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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